[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate

C33H49NO4 — CID 11432441

About [2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate

[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate (PubChem CID 11432441) has the molecular formula C33H49NO4 and a molecular weight of 523.76 g/mol. Its IUPAC name is [2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate.

Molecular Properties

• Compound Name: [2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate
• PubChem CID: 11432441
• Molecular Formula: C33H49NO4
• Molecular Weight: 523.76 g/mol
• Exact Mass: 523.37
• IUPAC Name: [2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2cc(OC(=O)c3cccc(O)c3N)ccc2O1
• InChI: InChI=1S/C33H49NO4/c1-23(2)10-6-11-24(3)12-7-13-25(4)14-9-20-33(5)21-19-26-22-27(17-18-30(26)38-33)37-32(36)28-15-8-16-29(35)31(28)34/h8,15-18,22-25,35H,6-7,9-14,19-21,34H2,1-5H3
• InChIKey: YYCYITGEBXOLID-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.76
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate?

The IUPAC name of [2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate (CID 11432441) is [2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate.

What is the SMILES notation for [2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate?

The canonical SMILES for [2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate is CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2cc(OC(=O)c3cccc(O)c3N)ccc2O1.

What is the InChIKey of [2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate?

The InChIKey is YYCYITGEBXOLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO4/c1-23(2)10-6-11-24(3)12-7-13-25(4)14-9-20-33(5)21-19-26-22-27(17-18-30(26)38-33)37-32(36)28-15-8-16-29(35)31(28)34/h8,15-18,22-25,35H,6-7,9-14,19-21,34H2,1-5H3.

What are the key properties of [2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate?

[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate has a molecular weight of 523.76 g/mol, XLogP of 8.72, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate is sourced from PubChem (CID 11432441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).